N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide

C30H35F7N2O2 — CID 145191823

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
SMILESCC(NC(=O)C1(C(C)C)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H35F7N2O2/c1-18(2)28(27(40)38-19(3)22-14-23(29(32,33)34)16-24(15-22)30(35,36)37)11-8-26(17-41-28)39-12-9-21(10-13-39)20-4-6-25(31)7-5-20/h4-7,14-16,18-19,21,26H,8-13,17H2,1-3H3,(H,38,40)
InChIKeyJODJKMCEYCIUFE-UHFFFAOYSA-N
MW588.61 g/mol
LogP7.49
Rot. Bonds6

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide (PubChem CID 145191823) has the molecular formula C30H35F7N2O2 and a molecular weight of 588.61 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
PubChem CID145191823
Molecular FormulaC30H35F7N2O2
Molecular Weight588.61 g/mol
Exact Mass588.26
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
SMILESCC(NC(=O)C1(C(C)C)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H35F7N2O2/c1-18(2)28(27(40)38-19(3)22-14-23(29(32,33)34)16-24(15-22)30(35,36)37)11-8-26(17-41-28)39-12-9-21(10-13-39)20-4-6-25(31)7-5-20/h4-7,14-16,18-19,21,26H,8-13,17H2,1-3H3,(H,38,40)
InChIKeyJODJKMCEYCIUFE-UHFFFAOYSA-N
XLogP7.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 145191749
5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide
CID 166797262
(2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide
CID 131992284
N-[(5-chloro-3-pyridinyl)methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 166797290
2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 131992276
cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide
CID 10144709
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide
CID 91135831
methyl 3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxylate
CID 59049917
1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide
CID 59049919
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide
CID 87889157
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxamide
CID 10460916
1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 59888783

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide (CID 145191823) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide is CC(NC(=O)C1(C(C)C)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide?
The InChIKey is JODJKMCEYCIUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F7N2O2/c1-18(2)28(27(40)38-19(3)22-14-23(29(32,33)34)16-24(15-22)30(35,36)37)11-8-26(17-41-28)39-12-9-21(10-13-39)20-4-6-25(31)7-5-20/h4-7,14-16,18-19,21,26H,8-13,17H2,1-3H3,(H,38,40).
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide has a molecular weight of 588.61 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide is sourced from PubChem (CID 145191823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).